기본 정보
- CAS
106-02-5- 표준 SMILES
O=C1CCCCCCCCCCCCCCO1- InChIKey
FKUPPRZPSYCDRS-UHFFFAOYSA-N- 분자식
- C15H28O2
- 평균 분자량
- 240.38 g/mol
- 단동위원소 질량
- 240.20893014
개요
Cyclopentadecanolide is a macrolide.
이름 및 식별자
- 우선 이름
- Pentadecalactone
- IUPAC
- oxacyclohexadecan-2-one
- 현지명
- 사이클로펜타카놀리드
- 영어명
- Cyclopentadecanolide
- 분자식
- C15H28O2
- 분자량
- 240.38
이름 및 동의어
Oxacyclohexadecan-2-one106-02-5CyclopentadecanolideExaltolidePentalidePentadecan-15-olideMuskolactoneThibetolidePENTADECALACTONEomega-PentadecalactoneFEMA No. 2840OK17S3S98K
이름 더 보기
사이클로펜타카놀리드펜타데카락톤PENTADECANOLIDEExaltolide Totalω-PentadecalactoneMuskalactoneFEMA 2840
DTXSID6044359NSC-36763EXALTEXDTXCID4024359Pentadecanoic acid, 15-hydroxy-, xi-lactoneCPE-21515-Hydroxypentadecanoic acid-epsilon-lactoneRefChem:857011
데이터베이스 식별자
- CAS
106-02-5- PubChem CID
- 235414
- DTXSID
DTXSID6044359- ChEMBL
CHEMBL3560504- ChEBI
CHEBI:177420- UNII
- OK17S3S98K
- EC Number
- 203-354-6
- Nikkaji
- J4.546B
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 189
실험 및 물리화학적 성질
CosmeticsMasking
SpringerMaterials PropertiesBoiling point
Fragrances
Fragrance substance (Cyclopentadecanolide) -> IFRA amendment 49
Fragrance Ingredient (omega-Pentadecalactone) -> IFRA transparency List
Fragrance -> musk
LogP6.100
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point137.00 °C. @ 2.00 mm Hg
Melting Point52 - 53 °C
Physical Description
CBI; Liquid
Solid
white to pale yellow solid
물리화학적 성질
- 녹는점
- 34 · 34-38 °C(lit.)
- 끓는 점
- 137 °C2 · 137 °C2 mm Hg(lit.)
- 밀도
- 0.918 g/mL · 0.918 g/mL at 25 °C(lit.)
- 증기압
- 0.085 Pa · 0.085Pa at 25℃
- 굴절률
- 1.47 · 1.4700
- FEMA
- 2840 · 2840 | OMEGA-PENTADECALACTONE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 에 용해됨클로로포름, 아세트산에틸, 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 사향 동물 가루 같은 천연 과일 같은
- 냄새 유형
- 사향
- 생물학적 소스
- synthetic
- 수용성
- 알코올, 디프로필렌 글리콜에 용해됩니다. 물에 불용성.
- Merck
- 14 · 14,3910
- JECFA Number
- 239 · 239
- BRN
- 143710 · 143710
- Henry's Law Constant
- 4 · 4.0×10-3 mol/(m3Pa) at 25℃, Amoore and Buttery (1978)
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향기향수
- InChI
- 1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
- InChIKey
- FKUPPRZPSYCDRS-UHFFFAOYSA-N
- SMILES
- O=C1CCCCCCCCCCCCCCO1
- LogP
- 5.79 at · 5.79 at 25℃
- NIST
- -2 · Oxacyclohexadecan-2-one(106-02-5)
- EPA
- -2 · Oxacyclohexadecan-2-one (106-02-5)
화학적 성질
Cyclopentadecanolide occurs in small quantities in, for example, angelica root oil. It forms colorless crystals (mp 37–38°C) with a delicate, musk-like odor.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.8% (270 of 1826) of reports.
Warning
H317 (13.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1826 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
유해성 정보
Regulatory Information
Chemical: Oxacyclohexadecan-2-one
Regulation (EC) No 1831/2003 (amended)
Oxacyclohexadecan-2-one is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Oxacyclohexadecan-2-one are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5937
Oxacyclohexadecan-2-one: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Oxacyclohexadecan-2-one: Human health tier I assessment
Hazard Classes and Categories
Skin Sens. 1 (13.5%)
Hazardous to the aquatic environment (Long-term) - Category 4
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RN9775000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1974).
- HS 번호
- 29322090
- safety_code
- 24/25
- 기존화학 물질
- KE-27445
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
U.S. Production2023: 1,000,000 - <5,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Cyclopentadecanolide
Angelica lactone; Cyclopentadecanolide; 15-Hydroxypentadecanoic acid, Ï-lactone; Oxacyclohexadecan-2-one; Pentadecalactone; Ï-Pentadecalactone; Pentadecanolide; Cyclopentadecanolid Supra (commercial name); Exaltex (commercial name); Exaltolide (commercial name); Macrolide (commercial name); Muskalactone (commercial name); Pentalide (commercial name); Thibetolide (commercial name)
IFRA_STD_026.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 44 consumer products that contain Pentadecalactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Oxacyclohexadecan-2-one: ACTIVE
Restriction Limits in the Finished Product (%)
0.42 [Products applied to the lips]
0.13 [Products applied to the axillae]
2.5 [Products applied to the face/body using fingertips]
2.4 [Products related to fine fragrances]
0.6 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.6 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
출처Originally reported found in the essential oil from angelica roots.
용도As a fixative in perfumery.
일반 설명Pentadecanolide is one of the major components, isolated from the root of Angelica archangelica L., species. It is a synthetic musk, which exists as a widespread contaminant in the environment.
제조 방법
The main industrial syntheses start from compounds produced from cyclododecatriene: either by ring expansion of cyclododecanone or by depolymerization of polyesters of 15-hydroxypentadecanoic acid (from 1,12-dodecanediol).
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